[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Computational molecular spectroscopy
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …
structure, properties and dynamics in different environments and physico-chemical …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear–electronic orbital method
In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …
mechanically with either density functional theory or wave function based methods. In …
Nuclear-Electronic Orbital Quantum Dynamics of Plasmon-Driven H2 Photodissociation
TE Li, S Hammes-Schiffer - Journal of the American Chemical …, 2023 - ACS Publications
Leveraging localized surface plasmon resonances of metal nanoparticles to trigger chemical
reactions is a promising approach for heterogeneous catalysis. First-principles modeling of …
reactions is a promising approach for heterogeneous catalysis. First-principles modeling of …
Nonadiabatic derivative couplings through multiple Franck–Condon modes dictate the energy gap law for near and short-wave infrared dye molecules
P Ramos, H Friedman, BY Li, C Garcia… - The Journal of …, 2024 - ACS Publications
Near infrared (NIR, 700–1000 nm) and short-wave infrared (SWIR, 1000–2000 nm) dye
molecules exhibit significant nonradiative decay rates from the first singlet excited state to …
molecules exhibit significant nonradiative decay rates from the first singlet excited state to …
First-principles approach for coupled quantum dynamics of electrons and protons in heterogeneous systems
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical
processes involving light-matter interaction, such as solar energy conversion in chemical …
processes involving light-matter interaction, such as solar energy conversion in chemical …
Generalized nuclear-electronic orbital multistate density functional theory for multiple proton transfer processes
JA Dickinson, Q Yu… - The Journal of Physical …, 2023 - ACS Publications
Proton transfer and hydrogen tunneling play pivotal roles in many chemical and biological
processes. The nuclear-electronic orbital multistate density functional theory (NEO-MSDFT) …
processes. The nuclear-electronic orbital multistate density functional theory (NEO-MSDFT) …
Semiclassical real-time nuclear-electronic orbital dynamics for molecular polaritons: Unified theory of electronic and vibrational strong couplings
Molecular polaritons have become an emerging platform for remotely controlling molecular
properties through strong light–matter interactions. Herein, a semiclassical approach is …
properties through strong light–matter interactions. Herein, a semiclassical approach is …